CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37777 (12157)

Formula C₃₀H₄₈O₅

MW 488.71

InChIKey CNBHUROFMYCHGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 4.6581

PSA 79.15

MR 135.957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.816

PM7_Total_Energy_ev -5810.17812

PM7_Electronic_Energy_ev -65981.37098

PM7_Dipole_Debye 5.74341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 1.995

PM7_COSMO_Area_square_ang 446.31

PM7_COSMO_Volue_cubic_ang 616.55

PM7_Electron_Affinity_ev -1.995

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 11.452

PM7_Global_Hardness_ev 5.726

PM7_Global_Softness_ev 0.17464198393293748

PM7_Chemical_Potential_ev -3.731

PM7_Electronigativity_ev 3.731

PM7_Back_Donation_Energy_ev -1.4315

PM7_Electrophilicity_ev 1.2155397310513447

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R},7~{R},9~{S},12~{R},14~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-22-(1-hydroxy-1-methyl-ethyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosane-2,9-diol

SMILES C1CC2C3(CCC(C2(C)C)O)CC34C1C5(C(C67C(C5(CC4)C)C(CC(O6)C(O7)C(C)(C)O)C)O)C

Canonical_SMILES C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C

InChI 1/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3

InChI_3D 1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1

AuxInfo 1/0/N:23,26,27,28,29,24,25,2,1,3,4,6,5,7,8,12,13,10,9,14,11,16,15,21,30,19,20,18,17,22,33,34,35,31,32/E:(2,3)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;s1;s2;;s7s11;s7;s3;;s13;s5s8s9;s4s8s10s17;s6s11;s9s15s19;s10s14;s11s15;s12;s19;s20;s21;s21;;;s16s28s29;s13s22;s16s22;s14;s15;s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s35;/rC:;-.5,-.866,0;1,-3.4641,0;1.5,-2.5981,0;2.5,-.866,0;3,0,0;3.8271,3.2183,0;2,-1.7321,0;-.9223,5.4698,0;0,-1.7321,0;2.809,1.8171,0;3.7226,2.2238,0;3.0181,3.8061,0;0,-3.4641,0;.6272,4.5016,0;2.4589,4.6352,0;1.5,-.866,0;1,-1.7321,0;2.5,.866,0;-.3631,4.6408,0;-.5,-2.5981,0;.8008,3.5168,0;5.4683,2.3459,0;2,0,0;-.8015,3.742,0;-1.8406,-3.723,0;-1.8406,-1.4732,0;3.3505,6.4428,0;4.7387,6.1729,0;3.9097,5.6138,0;1.6489,2.9869,0;1.6298,4.076,0;.3039,-5.1875,0;.6621,5.501,0;4.4689,4.7847,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.883,-2.2767,0;1.883,-2.9195,0;2.9698,-1.037,0;2.4132,-1.3584,0;3.383,.3214,0;3.383,-.3214,0;4.0463,3.6677,0;4.3077,3.0805,0;2.4698,-1.561,0;2.0868,-2.2245,0;-1.4211,5.4349,0;.25,-1.299,0;2.4045,2.111,0;3.8435,1.7387,0;3.3777,4.1535,0;-.4698,-3.6351,0;1.1259,4.5365,0;2.1793,5.0497,0;5.4334,2.8447,0;5.5032,1.8471,0;5.9671,2.3808,0;1.567,.25,0;2.433,-.25,0;1.75,-.433,0;-.3521,3.5228,0;-1.2509,3.9611,0;-1.0207,3.2926,0;-1.5192,-4.106,0;-2.162,-3.3399,0;-2.2236,-4.0443,0;-2.162,-1.8562,0;-1.5192,-1.0902,0;-2.2236,-1.1518,0;3.765,6.7224,0;2.936,6.1632,0;3.0709,6.8573,0;5.0183,5.7584,0;4.4591,6.5875,0;5.1533,6.4525,0;-.0791,-5.5089,0;.238,5.7659,0;4.9677,4.8196,0;

Duplicates ChEBI37777

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37777.sdf

Formula	C₃₀H₄₈O₅
MW	488.71
InChIKey	CNBHUROFMYCHGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	4.6581
PSA	79.15
MR	135.957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.816
PM7_Total_Energy_ev	-5810.17812
PM7_Electronic_Energy_ev	-65981.37098
PM7_Dipole_Debye	5.74341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	1.995
PM7_COSMO_Area_square_ang	446.31
PM7_COSMO_Volue_cubic_ang	616.55
PM7_Electron_Affinity_ev	-1.995
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	11.452
PM7_Global_Hardness_ev	5.726
PM7_Global_Softness_ev	0.17464198393293748
PM7_Chemical_Potential_ev	-3.731
PM7_Electronigativity_ev	3.731
PM7_Back_Donation_Energy_ev	-1.4315
PM7_Electrophilicity_ev	1.2155397310513447
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R},7~{R},9~{S},12~{R},14~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-22-(1-hydroxy-1-methyl-ethyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosane-2,9-diol
SMILES	C1CC2C3(CCC(C2(C)C)O)CC34C1C5(C(C67C(C5(CC4)C)C(CC(O6)C(O7)C(C)(C)O)C)O)C
Canonical_SMILES	C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C
InChI	1/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3
InChI_3D	1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
AuxInfo	1/0/N:23,26,27,28,29,24,25,2,1,3,4,6,5,7,8,12,13,10,9,14,11,16,15,21,30,19,20,18,17,22,33,34,35,31,32/E:(2,3)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;s1;s2;;s7s11;s7;s3;;s13;s5s8s9;s4s8s10s17;s6s11;s9s15s19;s10s14;s11s15;s12;s19;s20;s21;s21;;;s16s28s29;s13s22;s16s22;s14;s15;s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;s35;/rC:;-.5,-.866,0;1,-3.4641,0;1.5,-2.5981,0;2.5,-.866,0;3,0,0;3.8271,3.2183,0;2,-1.7321,0;-.9223,5.4698,0;0,-1.7321,0;2.809,1.8171,0;3.7226,2.2238,0;3.0181,3.8061,0;0,-3.4641,0;.6272,4.5016,0;2.4589,4.6352,0;1.5,-.866,0;1,-1.7321,0;2.5,.866,0;-.3631,4.6408,0;-.5,-2.5981,0;.8008,3.5168,0;5.4683,2.3459,0;2,0,0;-.8015,3.742,0;-1.8406,-3.723,0;-1.8406,-1.4732,0;3.3505,6.4428,0;4.7387,6.1729,0;3.9097,5.6138,0;1.6489,2.9869,0;1.6298,4.076,0;.3039,-5.1875,0;.6621,5.501,0;4.4689,4.7847,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.883,-2.2767,0;1.883,-2.9195,0;2.9698,-1.037,0;2.4132,-1.3584,0;3.383,.3214,0;3.383,-.3214,0;4.0463,3.6677,0;4.3077,3.0805,0;2.4698,-1.561,0;2.0868,-2.2245,0;-1.4211,5.4349,0;.25,-1.299,0;2.4045,2.111,0;3.8435,1.7387,0;3.3777,4.1535,0;-.4698,-3.6351,0;1.1259,4.5365,0;2.1793,5.0497,0;5.4334,2.8447,0;5.5032,1.8471,0;5.9671,2.3808,0;1.567,.25,0;2.433,-.25,0;1.75,-.433,0;-.3521,3.5228,0;-1.2509,3.9611,0;-1.0207,3.2926,0;-1.5192,-4.106,0;-2.162,-3.3399,0;-2.2236,-4.0443,0;-2.162,-1.8562,0;-1.5192,-1.0902,0;-2.2236,-1.1518,0;3.765,6.7224,0;2.936,6.1632,0;3.0709,6.8573,0;5.0183,5.7584,0;4.4591,6.5875,0;5.1533,6.4525,0;-.0791,-5.5089,0;.238,5.7659,0;4.9677,4.8196,0;
Duplicates	ChEBI37777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37777.sdf